methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate

C20H19Cl2N7O4 — CID 169323959

IUPACmethyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cnn(C)c1)N1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O
InChIInChI=1S/C20H19Cl2N7O4/c1-26-8-12(7-23-26)5-16(20(32)33-2)28-11-18(30)27(10-19(28)31)15-6-13(21)3-4-14(15)29-9-17(22)24-25-29/h3-4,6-9,16H,5,10-11H2,1-2H3
InChIKeyQPWTVEKKHDDFRE-UHFFFAOYSA-N
MW492.32 g/mol
LogP1.27
Rot. Bonds6

About methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate

methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 169323959) has the molecular formula C20H19Cl2N7O4 and a molecular weight of 492.32 g/mol. Its IUPAC name is methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate
PubChem CID169323959
Molecular FormulaC20H19Cl2N7O4
Molecular Weight492.32 g/mol
Exact Mass491.09
IUPAC Namemethyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cnn(C)c1)N1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O
InChIInChI=1S/C20H19Cl2N7O4/c1-26-8-12(7-23-26)5-16(20(32)33-2)28-11-18(30)27(10-19(28)31)15-6-13(21)3-4-14(15)29-9-17(22)24-25-29/h3-4,6-9,16H,5,10-11H2,1-2H3
InChIKeyQPWTVEKKHDDFRE-UHFFFAOYSA-N
XLogP1.27
TPSA115.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate (CID 169323959) is methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate is COC(=O)C(Cc1cnn(C)c1)N1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O.
What is the InChIKey of methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is QPWTVEKKHDDFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N7O4/c1-26-8-12(7-23-26)5-16(20(32)33-2)28-11-18(30)27(10-19(28)31)15-6-13(21)3-4-14(15)29-9-17(22)24-25-29/h3-4,6-9,16H,5,10-11H2,1-2H3.
What are the key properties of methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate?
methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 492.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 169323959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).